Given the effects resulting from a finite fictitious electron mass in a CPMD, the frequencies of the power spectrum, or vibrational density of states (VDOS), should be corrected. What is the more convenient yet accurate method to correct these frequencies?

For example, P. Tangney and S. Scandolo propose a rigid-ion correction in JCP 2002 :Article How well do Car-Parrinello simulations reproduce the Born-Op...

Similar questions and discussions